2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane

C19H36N4 — CID 172511709

IUPAC2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CC(N2CC(N3CC4CC3CN4C(C)(C)C)C2)C1
InChIInChI=1S/C19H36N4/c1-18(2,3)21-10-16(11-21)20-8-17(9-20)22-12-15-7-14(22)13-23(15)19(4,5)6/h14-17H,7-13H2,1-6H3
InChIKeyBZJQYPXXHJMZNR-UHFFFAOYSA-N
MW320.53 g/mol
LogP1.71
Rot. Bonds2

About 2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane

2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 172511709) has the molecular formula C19H36N4 and a molecular weight of 320.53 g/mol. Its IUPAC name is 2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID172511709
Molecular FormulaC19H36N4
Molecular Weight320.53 g/mol
Exact Mass320.29
IUPAC Name2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CC(N2CC(N3CC4CC3CN4C(C)(C)C)C2)C1
InChIInChI=1S/C19H36N4/c1-18(2,3)21-10-16(11-21)20-8-17(9-20)22-12-15-7-14(22)13-23(15)19(4,5)6/h14-17H,7-13H2,1-6H3
InChIKeyBZJQYPXXHJMZNR-UHFFFAOYSA-N
XLogP1.71
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.53
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 172511709) is 2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1CC(N2CC(N3CC4CC3CN4C(C)(C)C)C2)C1.
What is the InChIKey of 2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is BZJQYPXXHJMZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4/c1-18(2,3)21-10-16(11-21)20-8-17(9-20)22-12-15-7-14(22)13-23(15)19(4,5)6/h14-17H,7-13H2,1-6H3.
What are the key properties of 2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane?
2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 320.53 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 172511709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).